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Glossary

  1. David C. Young

Published Online: 25 APR 2002

DOI: 10.1002/0471220655.gloss

Book Title

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

Additional Information

How to Cite

Young, D. C. (2002) Glossary, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.gloss

Author Information

  1. Cytoclonal Pharmaceutics Inc.

Publication History

  1. Published Online: 25 APR 2002
  2. Published Print: 21 FEB 2001

ISBN Information

Print ISBN: 9780471333685

Online ISBN: 9780471220657

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CHAPTER TOOLS

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Keywords:

  • µVT;
  • ab initio;
  • accuracy;
  • adiabatic process;
  • Ahhrenius equation;
  • AI;
  • AIM;
  • AM1;
  • AMBER;
  • amu;
  • ANO;
  • antisymmetric function;
  • approximation;
  • APW;
  • atomic mass unit;
  • atomic units;
  • B3LYP;
  • basis set;
  • B96;
  • band structure;
  • beads;
  • BLYP;
  • Bohr;
  • Boltzmann distribution;
  • Born-Oppenheimer approximation;
  • boson;
  • BSSE;
  • CAOS;
  • Cartesian coordinates;
  • CBS;
  • CC;
  • CFF;
  • CFMM;
  • CHAIN;
  • charge density;
  • CHARMM;
  • CHEAT;
  • CHelp;
  • CHelpG;
  • CI;
  • CNDO;
  • computational chemistry;
  • configuration interaction;
  • conventional integral evaluation;
  • convergence convex hull;
  • COOP;
  • correlation;
  • COSMO;
  • Coulomb's law;
  • coupled cluster;
  • CPHF;
  • CPU;
  • CVT;
  • Davidson-Fletcher-Powell;
  • De Novo algorithms;
  • density functional theory;
  • determinant;
  • DFP;
  • DFT;
  • DHF;
  • diabatic process;
  • diffuse functions;
  • DIIS;
  • DIM;
  • Dirac equation;
  • direct integral evaluation;
  • distance geometry;
  • DM;
  • DPD;
  • DREIDING;
  • dummy atom;
  • ECEPP;
  • ECP;
  • EF;
  • EFF;
  • eigenvector following;
  • electron density;
  • electronic structure;
  • electrostatics;
  • electrostatic potential;
  • empirical;
  • ensemble;
  • ESP;
  • Fenske-Hall;
  • Fermi contact density;
  • fermion;
  • Fletcher-Powell;
  • FMM;
  • force field;
  • FP;
  • freely jointed chain;
  • G1;
  • G2;
  • G3;
  • G96;
  • Gaussian theory;
  • Gaussian-type orbital;
  • GAPT;
  • GB/SA;
  • generalized valence bond;
  • genetic algorithm;
  • GIAO;
  • GROMOS;
  • group additivity;
  • GTO;
  • GVB;
  • half-electron approximation;
  • Hamiltonian;
  • hard sphere;
  • Hartree;
  • Hartree-Fock;
  • Hessian matrix;
  • HF;
  • HFS;
  • homology;
  • Hückel;
  • ICVT;
  • IGAIM;
  • IGLO;
  • in-core integral evaluation;
  • INDO;
  • initial guess;
  • intrinsic reaction coordinate;
  • IPCM;
  • IRC;
  • kinetic energy;
  • Klein-Gordon;
  • Kohn-Sham orbitals;
  • Koopman's theorem;
  • LCAO;
  • LDA;
  • level shifting;
  • LMP2;
  • LORG;
  • LSDA;
  • LSER;
  • MCSCF;
  • MEP;
  • MIM;
  • MINDO;
  • minimum-energy path;
  • MK;
  • MMFF;
  • MMn;
  • MNDO;
  • model;
  • molecular dynamics;
  • molecular mechanics;
  • Møller-Plesset;
  • MOMEC;
  • Monte Carlo;
  • Morse potential;
  • MPn;
  • MRCI;
  • multiconfigurational self-consistent field;
  • multireference configuration interaction;
  • NBO;
  • NDO;
  • neural networks;
  • Newton-Raphson;
  • NMR;
  • NPA;
  • OPLS;
  • OPW;
  • P89;
  • parallel computer;
  • Pariser-Parr-Pople;
  • PCM;
  • perturbation theory;
  • PES;
  • PLS;
  • PM3;
  • PMF;
  • potential energy;
  • population analysis;
  • PPP;
  • PRDDO;
  • PRISM;
  • PW91;
  • QCI;
  • QMC;
  • QM/MM;
  • QSAR;
  • QSPR;
  • quadratic configuration interaction;
  • quantum mechanics;
  • quantum Monte Carlo;
  • radial distribution function;
  • RAM;
  • random flight;
  • RECP;
  • relativity;
  • restricted;
  • RIS;
  • RHF;
  • ROHF;
  • RPA;
  • SAC;
  • SACM;
  • SAM1;
  • SASA;
  • SCF;
  • SCI-PCM;
  • SCR;
  • SCRF;
  • self-consistent field;
  • semiempirical;
  • simulated annealing;
  • SINDO;
  • size-consistent;
  • size-extensive;
  • Slater type orbital;
  • SM1-SM5;
  • SMILES;
  • solvation effects;
  • SOS;
  • spin contamination;
  • spin-restricted;
  • spin-unrestricted;
  • statistical mechanics;
  • STO;
  • TDGI;
  • TDHF;
  • thermodynamics;
  • theoretical chemistry;
  • time complexity;
  • TNDO;
  • trajectory;
  • transition structure;
  • Tripos;
  • TST;
  • UHF;
  • UFF;
  • unrestricted;
  • VTST;
  • VWN;
  • wave function;
  • Xα;
  • YETI;
  • zero point energy;
  • ZINDO;
  • Z-matrix
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